[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid

C19H22BF2N3O3 — CID 90426509

IUPAC[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid
SMILESCc1noc(C)c1-c1cnc2c(B(O)O)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C19H22BF2N3O3/c1-11-17(12(2)28-24-11)14-7-16-18(23-8-14)15(20(26)27)10-25(16)9-13-3-5-19(21,22)6-4-13/h7-8,10,13,26-27H,3-6,9H2,1-2H3
InChIKeyVKKFCFGCWXGJFP-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.81
Rot. Bonds4

About [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid

[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid (PubChem CID 90426509) has the molecular formula C19H22BF2N3O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid.

Molecular Properties

Compound Name[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid
PubChem CID90426509
Molecular FormulaC19H22BF2N3O3
Molecular Weight389.21 g/mol
Exact Mass389.17
IUPAC Name[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid
SMILESCc1noc(C)c1-c1cnc2c(B(O)O)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C19H22BF2N3O3/c1-11-17(12(2)28-24-11)14-7-16-18(23-8-14)15(20(26)27)10-25(16)9-13-3-5-19(21,22)6-4-13/h7-8,10,13,26-27H,3-6,9H2,1-2H3
InChIKeyVKKFCFGCWXGJFP-UHFFFAOYSA-N
XLogP2.81
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid?
The IUPAC name of [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid (CID 90426509) is [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid.
What is the SMILES notation for [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid?
The canonical SMILES for [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid is Cc1noc(C)c1-c1cnc2c(B(O)O)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid?
The InChIKey is VKKFCFGCWXGJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BF2N3O3/c1-11-17(12(2)28-24-11)14-7-16-18(23-8-14)15(20(26)27)10-25(16)9-13-3-5-19(21,22)6-4-13/h7-8,10,13,26-27H,3-6,9H2,1-2H3.
What are the key properties of [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid?
[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid has a molecular weight of 389.21 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid is sourced from PubChem (CID 90426509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).